Molecule

ID:99749

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉F₆NO
Molecular Mass
333.2284792
Exact Mass
333.05883323
Charge
0
InChI
InChI=1S/C15H9F6NO/c16-14(17,18)10-6-4-9(5-7-10)13(23)22-12-3-1-2-11(8-12)15(19,20)21/h1-8H,(H,22,23)
InChIKey
MITKUOWZEYLDJH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(F)(F)F)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
N(c1cc(ccc1)C(F)(F)F)C(=O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.359293
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.820827
LogD (pH = 7.4)
4.820782
Log P
4.8208275
Molar Refractivity
73.5389
Polarizability
25.420235
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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